Crystallography Open Database

Information card for entry 4328660

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Structure parameters

Formula	C21 H24 B N7 S3
Calculated formula	C21 H24 B N7 S3
SMILES	S1C(=N\c2c(cccc2C)C)/[B]([n]2c1n(cc2)C)(N1C(=S)N(C=C1)C)N1C(=S)N(C=C1)C
Title of publication	Insertion and Substitution Chemistry at the Boron Fourth Position in Charge-Neutral Zwitterionic Tripodal Tris(methimazolyl)borate Ligands
Authors of publication	Philip J. Bailey; Nicola L. Bell; Gary S. Nichol; Simon Parsons; Fraser White
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3677 - 3689
a	10.8256 ± 0.0002 Å
b	13.4721 ± 0.0003 Å
c	16.4802 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2403.53 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328660.cif
179389	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/86.	4328660.cif
77654	2013-03-29	cif/ Adding structures of 4328660 via cif-deposit CGI script.	4328660.cif